2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 552012
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C21H21N5O/c1-2-10-26-18-8-4-3-7-16(18)24-21(26)20-19-17(22-14-23-19)9-11-25(20)13-15-6-5-12-27-15/h2-8,12,14,20H,1,9-11,13H2,(H,22,23)
• InChIKey: FOZMAZHKBFVFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 4-(1-allyl-1H-benzimidazol-2-yl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.902474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1500716
• LogD (pH = 7.4): 2.9079456
• Log P: 2.9487107
• 摩尔折射率: 104.1393 cm^3
• 极化性: 40.88414 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.06
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5